4-[(E)-[(5S)-5-(2-ethoxy-3-methoxyphenyl)-6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid

About 4-[(E)-[(5S)-5-(2-ethoxy-3-methoxyphenyl)-6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid

4-[(E)-[(5S)-5-(2-ethoxy-3-methoxyphenyl)-6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid (PubChem CID 126016834) has the molecular formula C28H28N2O8S and a molecular weight of 552.61 g/mol. Its IUPAC name is 4-[(E)-[(5S)-5-(2-ethoxy-3-methoxyphenyl)-6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name	4-[(E)-[(5S)-5-(2-ethoxy-3-methoxyphenyl)-6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid
PubChem CID	126016834
Molecular Formula	C28H28N2O8S
Molecular Weight	552.61 g/mol
Exact Mass	552.16
IUPAC Name	4-[(E)-[(5S)-5-(2-ethoxy-3-methoxyphenyl)-6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid
SMILES	CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(C(=O)O)cc3)c(=O)n21
InChI	InChI=1S/C28H28N2O8S/c1-5-37-24-19(7-6-8-20(24)36-4)23-22(27(34)38-14-13-35-3)16(2)29-28-30(23)25(31)21(39-28)15-17-9-11-18(12-10-17)26(32)33/h6-12,15,23H,5,13-14H2,1-4H3,(H,32,33)/b21-15+/t23-/m0/s1
InChIKey	BSWOFUKIMSOZRM-QFVBLGFASA-N
XLogP	2.53
TPSA	125.65 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	10
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(5S)-5-(2-ethoxy-3-methoxyphenyl)-6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid?

The IUPAC name of 4-[(E)-[(5S)-5-(2-ethoxy-3-methoxyphenyl)-6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid (CID 126016834) is 4-[(E)-[(5S)-5-(2-ethoxy-3-methoxyphenyl)-6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid.

What is the SMILES notation for 4-[(E)-[(5S)-5-(2-ethoxy-3-methoxyphenyl)-6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid?

The canonical SMILES for 4-[(E)-[(5S)-5-(2-ethoxy-3-methoxyphenyl)-6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid is CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(C(=O)O)cc3)c(=O)n21.

What is the InChIKey of 4-[(E)-[(5S)-5-(2-ethoxy-3-methoxyphenyl)-6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid?

The InChIKey is BSWOFUKIMSOZRM-QFVBLGFASA-N. The full InChI is InChI=1S/C28H28N2O8S/c1-5-37-24-19(7-6-8-20(24)36-4)23-22(27(34)38-14-13-35-3)16(2)29-28-30(23)25(31)21(39-28)15-17-9-11-18(12-10-17)26(32)33/h6-12,15,23H,5,13-14H2,1-4H3,(H,32,33)/b21-15+/t23-/m0/s1.

What are the key properties of 4-[(E)-[(5S)-5-(2-ethoxy-3-methoxyphenyl)-6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid?

4-[(E)-[(5S)-5-(2-ethoxy-3-methoxyphenyl)-6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid has a molecular weight of 552.61 g/mol, XLogP of 2.53, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[(5S)-5-(2-ethoxy-3-methoxyphenyl)-6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid is sourced from PubChem (CID 126016834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).